REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tf0_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIDQWLLKNA KEDAIAELKK AGITSDFYFN AINKAKTVEE VNALKNEILK DATA SEQUENCE AHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.695 174.700 -0.009 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 I N 1.906 122.480 120.570 0.006 0.000 2.574 2 I HA 0.200 4.370 4.170 -0.000 0.000 0.263 2 I C -0.180 176.000 176.117 0.105 0.000 1.292 2 I CA -0.553 60.776 61.300 0.047 0.000 1.079 2 I CB 1.189 39.215 38.000 0.043 0.000 1.388 2 I HN 0.835 nan 8.210 nan 0.000 0.485 3 D N 2.837 123.291 120.400 0.089 0.000 2.371 3 D HA -0.077 4.563 4.640 -0.000 0.000 0.221 3 D C 1.474 177.846 176.300 0.120 0.000 0.986 3 D CA 0.836 54.900 54.000 0.106 0.000 0.899 3 D CB 0.572 41.410 40.800 0.064 0.000 0.902 3 D HN 0.600 nan 8.370 nan 0.000 0.530 4 Q N -0.681 119.194 119.800 0.125 0.000 2.083 4 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 4 Q C 1.939 178.022 176.000 0.137 0.000 0.969 4 Q CA 0.845 56.710 55.803 0.104 0.000 0.838 4 Q CB -0.125 28.668 28.738 0.092 0.000 0.900 4 Q HN 0.362 nan 8.270 nan 0.000 0.436 5 W N 1.502 122.799 121.300 -0.005 0.000 2.355 5 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 5 W C 1.628 178.144 176.519 -0.006 0.000 1.206 5 W CA 1.275 58.616 57.345 -0.006 0.000 1.284 5 W CB -0.158 29.299 29.460 -0.005 0.000 1.145 5 W HN 0.017 nan 8.180 nan 0.000 0.502 6 L N -0.033 121.386 121.223 0.326 0.000 2.046 6 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 6 L C 2.597 179.454 176.870 -0.022 0.000 1.077 6 L CA 1.311 56.227 54.840 0.127 0.000 0.747 6 L CB -1.145 41.021 42.059 0.178 0.000 0.896 6 L HN 0.141 nan 8.230 nan 0.000 0.432 7 L N 0.352 121.582 121.223 0.010 0.000 1.956 7 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 7 L C 2.819 179.645 176.870 -0.074 0.000 1.073 7 L CA 1.942 56.770 54.840 -0.020 0.000 0.762 7 L CB -0.312 41.749 42.059 0.003 0.000 0.889 7 L HN 0.262 nan 8.230 nan 0.000 0.433 8 K N 0.656 120.996 120.400 -0.100 0.000 2.052 8 K HA -0.279 4.041 4.320 -0.000 0.000 0.215 8 K C 1.626 178.093 176.600 -0.222 0.000 1.053 8 K CA 2.470 58.663 56.287 -0.157 0.000 0.934 8 K CB -0.698 31.690 32.500 -0.187 0.000 0.717 8 K HN 0.465 nan 8.250 nan 0.000 0.450 9 N N -0.547 117.957 118.700 -0.328 0.000 2.309 9 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 9 N C 1.525 176.914 175.510 -0.201 0.000 1.018 9 N CA 0.912 53.748 53.050 -0.357 0.000 0.876 9 N CB -0.077 38.067 38.487 -0.570 0.000 0.972 9 N HN 0.421 nan 8.380 nan 0.000 0.434 10 A N 1.630 124.369 122.820 -0.135 0.000 1.930 10 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 10 A C 2.080 179.618 177.584 -0.076 0.000 1.176 10 A CA 0.911 52.899 52.037 -0.082 0.000 0.632 10 A CB -0.055 18.918 19.000 -0.045 0.000 0.819 10 A HN 0.147 nan 8.150 nan 0.000 0.445 11 K N 0.341 120.693 120.400 -0.081 0.000 1.973 11 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 11 K C 0.743 177.287 176.600 -0.093 0.000 1.047 11 K CA 0.845 57.091 56.287 -0.068 0.000 0.937 11 K CB -0.255 32.208 32.500 -0.061 0.000 0.721 11 K HN 0.534 nan 8.250 nan 0.000 0.440 12 E N 0.731 120.861 120.200 -0.117 0.000 2.529 12 E HA -0.182 4.168 4.350 -0.000 0.000 0.259 12 E C -0.186 176.338 176.600 -0.126 0.000 0.966 12 E CA 0.561 56.880 56.400 -0.134 0.000 0.937 12 E CB 0.402 30.013 29.700 -0.149 0.000 0.923 12 E HN 0.271 nan 8.360 nan 0.000 0.468 13 D N 1.709 122.034 120.400 -0.124 0.000 2.732 13 D HA -0.226 4.414 4.640 -0.000 0.000 0.245 13 D C 1.115 177.366 176.300 -0.082 0.000 0.855 13 D CA 1.659 55.600 54.000 -0.098 0.000 1.838 13 D CB -1.550 39.197 40.800 -0.090 0.000 1.321 13 D HN 0.417 nan 8.370 nan 0.000 0.656 14 A N 1.471 124.250 122.820 -0.068 0.000 1.892 14 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 14 A C 2.650 180.196 177.584 -0.064 0.000 1.188 14 A CA 2.533 54.543 52.037 -0.044 0.000 0.631 14 A CB -0.927 18.060 19.000 -0.022 0.000 0.822 14 A HN 0.537 nan 8.150 nan 0.000 0.447 15 I N -0.403 120.094 120.570 -0.122 0.000 2.163 15 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 15 I C 2.994 178.939 176.117 -0.286 0.000 1.085 15 I CA 1.144 62.279 61.300 -0.275 0.000 1.347 15 I CB -0.412 37.353 38.000 -0.392 0.000 1.044 15 I HN 0.390 nan 8.210 nan 0.000 0.408 16 A N 0.171 122.873 122.820 -0.197 0.000 1.902 16 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 16 A C 2.281 179.810 177.584 -0.091 0.000 1.181 16 A CA 1.967 53.917 52.037 -0.145 0.000 0.623 16 A CB -0.663 18.271 19.000 -0.109 0.000 0.818 16 A HN 0.468 nan 8.150 nan 0.000 0.443 17 E N -0.307 119.852 120.200 -0.067 0.000 2.058 17 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 17 E C 1.972 178.562 176.600 -0.017 0.000 0.997 17 E CA 1.240 57.620 56.400 -0.034 0.000 0.801 17 E CB -0.192 29.493 29.700 -0.025 0.000 0.746 17 E HN 0.642 nan 8.360 nan 0.000 0.450 18 L N 0.362 121.581 121.223 -0.006 0.000 2.027 18 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 18 L C 2.589 179.489 176.870 0.051 0.000 1.074 18 L CA 1.197 56.064 54.840 0.044 0.000 0.745 18 L CB -0.384 41.776 42.059 0.169 0.000 0.898 18 L HN 0.077 nan 8.230 nan 0.000 0.433 19 K N 0.143 120.559 120.400 0.026 0.000 2.074 19 K HA -0.256 4.064 4.320 -0.000 0.000 0.209 19 K C 2.216 178.825 176.600 0.014 0.000 1.048 19 K CA 1.515 57.821 56.287 0.031 0.000 0.926 19 K CB -0.109 32.346 32.500 -0.074 0.000 0.713 19 K HN 0.147 nan 8.250 nan 0.000 0.444 20 K N 0.166 120.562 120.400 -0.007 0.000 2.147 20 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 20 K C 1.697 178.307 176.600 0.016 0.000 1.049 20 K CA 1.113 57.401 56.287 0.002 0.000 0.936 20 K CB 0.025 32.522 32.500 -0.006 0.000 0.722 20 K HN 0.127 nan 8.250 nan 0.000 0.446 21 A N -0.098 122.730 122.820 0.013 0.000 2.238 21 A HA 0.151 4.471 4.320 -0.000 0.000 0.208 21 A C 1.155 178.752 177.584 0.021 0.000 1.177 21 A CA 0.970 53.027 52.037 0.032 0.000 0.804 21 A CB -0.168 18.851 19.000 0.031 0.000 0.823 21 A HN 0.472 nan 8.150 nan 0.000 0.482 22 G N -1.197 107.598 108.800 -0.009 0.000 2.141 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.231 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.231 22 G C 0.037 174.849 174.900 -0.146 0.000 0.984 22 G CA 0.079 45.175 45.100 -0.008 0.000 0.660 22 G HN 0.382 nan 8.290 nan 0.000 0.525 23 I N 0.693 121.143 120.570 -0.200 0.000 2.529 23 I HA 0.446 4.616 4.170 -0.000 0.000 0.284 23 I C 1.465 177.636 176.117 0.089 0.000 1.082 23 I CA 0.944 62.146 61.300 -0.164 0.000 1.406 23 I CB 1.543 39.459 38.000 -0.140 0.000 1.405 23 I HN 0.047 nan 8.210 nan 0.000 0.548 24 T N 2.714 117.275 114.554 0.012 0.000 3.087 24 T HA 0.110 4.460 4.350 -0.000 0.000 0.283 24 T C 0.087 174.746 174.700 -0.069 0.000 0.956 24 T CA -0.010 62.132 62.100 0.070 0.000 0.894 24 T CB 0.176 69.077 68.868 0.054 0.000 1.160 24 T HN 0.511 nan 8.240 nan 0.000 0.532 25 S N 0.917 116.423 115.700 -0.324 0.000 2.449 25 S HA 0.296 4.766 4.470 -0.000 0.000 0.310 25 S C 0.503 174.675 174.600 -0.713 0.000 1.096 25 S CA -0.645 57.357 58.200 -0.330 0.000 1.095 25 S CB 0.977 64.103 63.200 -0.124 0.000 1.007 25 S HN 0.089 nan 8.310 nan 0.000 0.474 26 D N 3.141 123.321 120.400 -0.367 0.000 2.315 26 D HA -0.117 4.523 4.640 -0.000 0.000 0.211 26 D C 1.176 177.371 176.300 -0.175 0.000 0.977 26 D CA 0.884 54.772 54.000 -0.187 0.000 0.894 26 D CB -0.169 40.644 40.800 0.021 0.000 0.910 26 D HN 0.676 nan 8.370 nan 0.000 0.490 27 F N 0.174 119.885 119.950 -0.398 0.000 2.171 27 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 27 F C 1.721 177.242 175.800 -0.464 0.000 1.090 27 F CA 1.382 59.112 58.000 -0.449 0.000 1.293 27 F CB -0.210 38.413 39.000 -0.629 0.000 1.013 27 F HN -0.038 nan 8.300 nan 0.000 0.486 28 Y N -1.361 118.837 120.300 -0.170 0.000 2.269 28 Y HA -0.070 4.480 4.550 -0.000 0.000 0.294 28 Y C 2.155 178.016 175.900 -0.065 0.000 1.120 28 Y CA 0.961 58.961 58.100 -0.166 0.000 1.159 28 Y CB -1.181 37.191 38.460 -0.147 0.000 1.024 28 Y HN -0.043 nan 8.280 nan 0.000 0.532 29 F N 0.263 120.263 119.950 0.083 0.000 2.216 29 F HA -0.173 4.354 4.527 0.000 0.000 0.300 29 F C 1.901 177.683 175.800 -0.029 0.000 1.085 29 F CA 0.542 58.557 58.000 0.024 0.000 1.326 29 F CB -1.304 37.708 39.000 0.020 0.000 1.027 29 F HN 0.082 nan 8.300 nan 0.000 0.497 30 N N 0.524 119.262 118.700 0.064 0.000 2.166 30 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 30 N C 2.091 177.563 175.510 -0.063 0.000 1.019 30 N CA 1.405 54.440 53.050 -0.025 0.000 0.856 30 N CB -0.674 37.752 38.487 -0.102 0.000 0.993 30 N HN 0.288 nan 8.380 nan 0.000 0.426 31 A N 1.328 124.082 122.820 -0.110 0.000 1.898 31 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 31 A C 2.136 179.707 177.584 -0.023 0.000 1.181 31 A CA 0.713 52.684 52.037 -0.110 0.000 0.620 31 A CB -0.401 18.514 19.000 -0.142 0.000 0.819 31 A HN 0.105 nan 8.150 nan 0.000 0.442 32 I N 0.796 121.388 120.570 0.036 0.000 2.208 32 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 32 I C 1.872 177.998 176.117 0.015 0.000 1.097 32 I CA 1.431 62.757 61.300 0.043 0.000 1.363 32 I CB -1.445 36.605 38.000 0.085 0.000 1.051 32 I HN 0.339 nan 8.210 nan 0.000 0.413 33 N N 1.021 119.732 118.700 0.017 0.000 2.223 33 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 33 N C 1.605 177.106 175.510 -0.014 0.000 1.016 33 N CA 0.881 53.931 53.050 -0.001 0.000 0.863 33 N CB -0.113 38.379 38.487 0.007 0.000 0.983 33 N HN 0.258 nan 8.380 nan 0.000 0.429 34 K N 1.255 121.641 120.400 -0.023 0.000 2.439 34 K HA 0.128 4.448 4.320 -0.000 0.000 0.197 34 K C 1.731 178.319 176.600 -0.020 0.000 1.041 34 K CA 0.165 56.435 56.287 -0.028 0.000 0.970 34 K CB -0.430 32.043 32.500 -0.045 0.000 0.773 34 K HN 0.100 nan 8.250 nan 0.000 0.479 35 A N 1.742 124.553 122.820 -0.014 0.000 1.870 35 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 35 A C 0.947 178.527 177.584 -0.006 0.000 1.286 35 A CA 3.014 55.045 52.037 -0.009 0.000 0.682 35 A CB -0.279 18.718 19.000 -0.005 0.000 0.844 35 A HN 0.453 nan 8.150 nan 0.000 0.460 36 K N -3.258 117.140 120.400 -0.005 0.000 3.510 36 K HA -0.114 4.206 4.320 -0.000 0.000 0.280 36 K C -0.267 176.336 176.600 0.004 0.000 1.307 36 K CA 0.916 57.203 56.287 -0.000 0.000 0.955 36 K CB -1.906 30.594 32.500 -0.001 0.000 1.363 36 K HN 0.596 nan 8.250 nan 0.000 0.492 37 T N -0.592 113.965 114.554 0.004 0.000 3.289 37 T HA 0.234 4.584 4.350 -0.000 0.000 0.370 37 T C 0.708 175.412 174.700 0.006 0.000 1.546 37 T CA -0.248 61.856 62.100 0.008 0.000 1.144 37 T CB 2.036 70.909 68.868 0.008 0.000 1.379 37 T HN -0.116 nan 8.240 nan 0.000 0.478 38 V N 3.096 123.016 119.914 0.010 0.000 2.358 38 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 38 V C 2.248 178.347 176.094 0.007 0.000 1.047 38 V CA 1.959 64.263 62.300 0.008 0.000 1.035 38 V CB -0.446 31.386 31.823 0.015 0.000 0.658 38 V HN 0.854 nan 8.190 nan 0.000 0.452 39 E N 0.652 120.858 120.200 0.010 0.000 2.147 39 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 39 E C 2.336 178.941 176.600 0.008 0.000 1.005 39 E CA 1.974 58.380 56.400 0.009 0.000 0.810 39 E CB -0.379 29.327 29.700 0.010 0.000 0.736 39 E HN 0.797 nan 8.360 nan 0.000 0.460 40 E N 0.442 120.646 120.200 0.007 0.000 2.158 40 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 40 E C 2.181 178.786 176.600 0.008 0.000 0.982 40 E CA 0.965 57.369 56.400 0.007 0.000 0.823 40 E CB -0.864 28.839 29.700 0.005 0.000 0.766 40 E HN 0.109 nan 8.360 nan 0.000 0.468 41 V N 2.265 122.182 119.914 0.005 0.000 2.252 41 V HA -0.401 3.719 4.120 -0.000 0.000 0.249 41 V C 2.268 178.366 176.094 0.007 0.000 1.056 41 V CA 2.431 64.734 62.300 0.005 0.000 1.022 41 V CB -0.848 30.973 31.823 -0.003 0.000 0.641 41 V HN 0.623 nan 8.190 nan 0.000 0.445 42 N N 0.208 118.911 118.700 0.005 0.000 2.043 42 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 42 N C 1.926 177.441 175.510 0.008 0.000 1.037 42 N CA 1.309 54.362 53.050 0.005 0.000 0.851 42 N CB -0.344 38.147 38.487 0.005 0.000 1.027 42 N HN 0.495 nan 8.380 nan 0.000 0.422 43 A N 1.554 124.380 122.820 0.009 0.000 1.930 43 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 43 A C 2.081 179.672 177.584 0.013 0.000 1.175 43 A CA 0.823 52.867 52.037 0.010 0.000 0.627 43 A CB -0.554 18.453 19.000 0.010 0.000 0.815 43 A HN 0.277 nan 8.150 nan 0.000 0.443 44 L N -0.068 121.164 121.223 0.016 0.000 2.072 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 44 L C 2.170 179.053 176.870 0.022 0.000 1.079 44 L CA 2.565 57.419 54.840 0.023 0.000 0.752 44 L CB -0.931 41.145 42.059 0.028 0.000 0.906 44 L HN 0.518 nan 8.230 nan 0.000 0.436 45 K N -0.006 120.406 120.400 0.020 0.000 2.026 45 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 45 K C 1.747 178.350 176.600 0.005 0.000 1.048 45 K CA 1.661 57.958 56.287 0.017 0.000 0.929 45 K CB 0.003 32.511 32.500 0.014 0.000 0.713 45 K HN 0.405 nan 8.250 nan 0.000 0.439 46 N N 1.131 119.835 118.700 0.006 0.000 2.166 46 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 46 N C 1.631 177.142 175.510 0.001 0.000 1.019 46 N CA 0.940 53.993 53.050 0.004 0.000 0.856 46 N CB -0.188 38.303 38.487 0.006 0.000 0.993 46 N HN 0.268 nan 8.380 nan 0.000 0.426 47 E N 0.944 121.145 120.200 0.002 0.000 2.150 47 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 47 E C 2.126 178.715 176.600 -0.018 0.000 0.985 47 E CA 0.207 56.607 56.400 0.000 0.000 0.814 47 E CB -0.052 29.654 29.700 0.010 0.000 0.752 47 E HN 0.409 nan 8.360 nan 0.000 0.466 48 I N 0.442 120.989 120.570 -0.038 0.000 2.163 48 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 48 I C 2.419 178.498 176.117 -0.062 0.000 1.081 48 I CA 0.710 61.945 61.300 -0.109 0.000 1.353 48 I CB -0.244 37.661 38.000 -0.158 0.000 1.054 48 I HN 0.064 nan 8.210 nan 0.000 0.407 49 L N 0.380 121.590 121.223 -0.023 0.000 2.013 49 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 49 L C 2.684 179.573 176.870 0.031 0.000 1.073 49 L CA 1.349 56.199 54.840 0.016 0.000 0.753 49 L CB -0.664 41.404 42.059 0.015 0.000 0.890 49 L HN 0.167 nan 8.230 nan 0.000 0.432 50 K N 0.082 120.489 120.400 0.012 0.000 2.032 50 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 50 K C 2.171 178.776 176.600 0.008 0.000 1.048 50 K CA 1.683 57.975 56.287 0.009 0.000 0.927 50 K CB -0.633 31.869 32.500 0.004 0.000 0.712 50 K HN 0.327 nan 8.250 nan 0.000 0.441 51 A N 0.827 123.649 122.820 0.003 0.000 1.972 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 51 A C 2.160 179.758 177.584 0.023 0.000 1.169 51 A CA 1.550 53.587 52.037 0.000 0.000 0.635 51 A CB -0.628 18.359 19.000 -0.022 0.000 0.810 51 A HN 0.442 nan 8.150 nan 0.000 0.446 52 H N -0.146 118.879 119.070 -0.075 0.000 2.294 52 H HA 0.220 4.776 4.556 -0.000 0.000 0.306 52 H C 1.593 176.899 175.328 -0.037 0.000 1.065 52 H CA 0.674 56.682 56.048 -0.067 0.000 1.343 52 H CB -0.242 29.475 29.762 -0.075 0.000 1.396 52 H HN 0.476 nan 8.280 nan 0.000 0.506 53 A N 0.000 122.765 122.820 -0.091 0.000 0.000 53 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 A CA 0.000 51.959 52.037 -0.129 0.000 0.000 53 A CB 0.000 18.976 19.000 -0.040 0.000 0.000 53 A HN 0.000 nan 8.150 nan 0.000 0.000